Narirutin
  Mrv2104 06072104222D          

 41 45  0  0  1  0            999 V2000
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   -4.2868   -1.2677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.6802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.5052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.9177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -0.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724    0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.4427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -0.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
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 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 11 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  1  1  0  0  0
  4 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000392

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16?,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1

> <INCHI_KEY>
HXTFHSYLYXVTHC-TUURGLJWSA-N

> <FORMULA>
C27H32O14

> <MOLECULAR_WEIGHT>
580.539

> <EXACT_MASS>
580.17920571

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02906732459831306

> <JCHEM_AVERAGE_POLARIZABILITY>
56.55559613093186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-0.15688572199999937

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.529639328477204

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.579286961223794

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182351683661

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

> <JCHEM_REFRACTIVITY>
134.30380000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$